GENERAL INFO

Title: 000007054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -512.415606592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0827 3.1114 -0.0008 6.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3748 -55.7871 -64.1876 -3.7553 0.0065 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -512.415608779 Eh
Zero-point correction 0.112818 Eh
Thermal correction to Energy 0.120860 Eh
Thermal correction to Enthalpy 0.121805 Eh
Thermal correction to Gibbs Free Energy 0.079799 Eh
Sum of electronic and zero-point Energies -512.302791 Eh
Sum of electronic and thermal Energies -512.294748 Eh
Sum of electronic and thermal Enthalpies -512.293804 Eh
Sum of electronic and thermal Free Energies -512.335809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0346 -3.2037 -0.0008 6.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9027 -55.9894 -64.1876 -3.9765 -0.0061 -0.0003

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